N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H21N3O3 — CID 42925036

IUPACN-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C16H21N3O3/c20-16(13-10-11-5-6-12(13)9-11)18-8-7-17-14-3-1-2-4-15(14)19(21)22/h1-4,11-13,17H,5-10H2,(H,18,20)
InChIKeyQTGLGMYKENMJQX-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.56
Rot. Bonds6

About N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 42925036) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID42925036
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C16H21N3O3/c20-16(13-10-11-5-6-12(13)9-11)18-8-7-17-14-3-1-2-4-15(14)19(21)22/h1-4,11-13,17H,5-10H2,(H,18,20)
InChIKeyQTGLGMYKENMJQX-UHFFFAOYSA-N
XLogP2.56
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-(2-benzamidoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 134046553
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798
(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 41357240
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
1-(2,2-dimethylpropanoyl)-N-[2-(2-nitroanilino)ethyl]piperidine-4-carboxamide
CID 9278907
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 97247486
(3R)-1-cyclopropyl-N-[2-(2-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94074863

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 42925036) is N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])C1CC2CCC1C2.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QTGLGMYKENMJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-16(13-10-11-5-6-12(13)9-11)18-8-7-17-14-3-1-2-4-15(14)19(21)22/h1-4,11-13,17H,5-10H2,(H,18,20).
What are the key properties of N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 42925036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).